HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 8.531 | 9.552 | 30.013 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.509 | 9.431 | 29.438 | 90.00 | 90.00 | 90.00 | -1697.776 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 8.386 | 9.408 | 29.492 | 90.00 | 90.00 | 90.00 | -182877.710 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 8.532 | 9.555 | 30.023 | 90.00 | 90.00 | 90.00 | -1692.386 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.296 | 9.605 | 29.648 | 90.00 | 90.00 | 90.00 | -1697.413 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.315 | 9.442 | 30.089 | 90.00 | 90.00 | 90.00 | -182877.263 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.451 | 9.659 | 30.510 | 90.00 | 90.00 | 90.00 | -1691.707 eV | 0.62% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.